MolNFT v1 · #102717 · protein
Crystal structure of esterase rppe mutant S159A/W187H
4OU5 · ALPHA/BETA hydrolase fold-3 domain protein: “Crystal structure of esterase rppe mutant S159A/W187H”. X-ray diffraction, 2 pockets (best druggability 0.67). MolNFT v1 #102717 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4OU5
- Type
- protein
- Length
- 320 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALPHA/BETA hydrolase fold-3 domain protein
- EC
- 3.1.1.1
- UniProt
- L7PYQ2
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALPHA/BETA hydrolase fold-3 domain protein (EC 3.1.1.1) | protein | 320 | 44% helix, 21% strand | L7PYQ2 |
Ligands and binding sites
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 321 | 0.67 | 0.81 | 41 | MPD |
| 2 | 65 | 0.33 | 0.76 | 14 | empty |
Compared structures
- 4OU5 · Crystal structure of esterase rPPE mutant S159A/W187H · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt L7PYQ2
- Elsewhere: RCSB PDB 4OU5 · PDBe 4OU5 · UniProt L7PYQ2
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